Quantum mechanical angular distributions for the F+H2 reaction

Abstract

Quantum mechanical integral and differential cross sections have been calculated for the title reaction at the three collision energies studied in the 1985 molecular beam experiment of Lee and co-workers, using the new ab initio potential energy surface of Stark and Werner (preceding paper). Although the overall agreement between the calculated and experimental center-of-mass frame angular distributions is satisfactory, there are still some noticeable differences. In particular, the forward scattering of HF(ν′ = 3) is more pronounced in the present calculations than it is in the experiment and the calculations also predict some forward scattering of HF(ν′ = 2). A comparison with the quasiclassical trajectory results of Aoiz and co-workers on the same potential energy surface shows that the forward scattering is largely a quantum mechanical effect in both cases, being dominated by high orbital angular momenta in the tunneling region where the combined centrifugal and potential energy barrier prevents classical trajectories from reacting. The possible role of a reactive scattering resonance in contributing to the quantum mechanical forward scattering is also discussed in some detail. © 1996 American Institute of Physics